ACCESSION: MSBNK-Athens_Univ-AU247606
RECORD_TITLE: Tricresylphosphate; LC-ESI-QTOF; MS2; CE: Ramp 23.0-34.5 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2476
CH$NAME: Tricresylphosphate
CH$NAME: Tri-P-cresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21O4P
CH$EXACT_MASS: 368.1177458
CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS
78-32-0
CH$LINK: PUBCHEM
CID:6529
CH$LINK: INCHIKEY
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6281
CH$LINK: COMPTOX
DTXSID5052676
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.0-34.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.743 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0339000000-10f95d0482bcc1c1ae56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0539 C7H7+ 2 91.0542 -3.52
107.0505 C7H7O+ 1 107.0491 12.62
153.0685 C5H14O3P+ 2 153.0675 6.49
154.0181 C7H7O2P+ 1 154.0178 2.01
165.0697 C13H9+ 2 165.0699 -1.26
166.0771 C13H10+ 2 166.0777 -3.38
167.0811 C12[13]CH10+ 1 167.0816 -3.15
179.0855 C14H11+ 2 179.0855 -0.09
180.0918 C7H17O3P+ 2 180.091 4.39
181.1008 C14H13+ 2 181.1012 -2.13
182.1053 C7H19O3P+ 2 182.1066 -7.5
189.0302 C7H10O4P+ 2 189.0311 -4.88
196.0876 C14H12O+ 2 196.0883 -3.15
197.0941 C7H18O4P+ 2 197.0937 1.99
199.1102 C7H20O4P+ 2 199.1094 4.35
241.1016 C19H13+ 2 241.1012 1.74
243.0562 C14H12O2P+ 1 243.0569 -3.03
244.062 C13[13]CH12O2P+ 1 244.0608 4.74
255.1149 C13H20O3P+ 2 255.1145 1.58
256.1241 C20H16+ 2 256.1247 -2.04
257.1263 C19[13]CH16+ 1 257.1286 -8.94
261.0671 C14H14O3P+ 2 261.0675 -1.61
262.0715 C13[13]CH14O3P+ 1 262.0714 0.27
271.1451 C21H19+ 1 271.1481 -11.29
279.0773 C14H16O4P+ 2 279.0781 -2.66
280.0822 C13[13]CH16O4P+ 1 280.082 0.96
351.1143 C21H20O3P+ 1 351.1145 -0.42
369.1259 C21H22O4P+ 1 369.125 2.24
370.1288 C20[13]CH22O4P+ 1 370.1289 -0.41
371.1302 C19[13]C2H22O4P+ 1 371.1323 -5.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0539 812 6
107.0505 1256 10
153.0685 1004 8
154.0181 632 5
165.0697 12664 107
166.0771 26876 228
167.0811 3960 33
179.0855 2308 19
180.0918 908 7
181.1008 5060 43
182.1053 1420 12
189.0302 1480 12
196.0876 1548 13
197.0941 748 6
199.1102 1844 15
241.1016 1560 13
243.0562 5276 44
244.062 1120 9
255.1149 672 5
256.1241 5204 44
257.1263 1276 10
261.0671 23328 198
262.0715 3248 27
271.1451 824 7
279.0773 9940 84
280.0822 2068 17
351.1143 756 6
369.1259 117356 999
370.1288 27932 237
371.1302 3128 26
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